Abstract
The topological index of molecular graph is a number that attributed to the molecular graph and is valid than graph isomorphism, this number can reflect the properties of the molecules. In this study, Harari index in family phenacenes was calculated with some electronic and optical properties desired for a number of elements of the family, a model for predicting the electronic and optical properties by Harari index was prepared. To offer this model using mathematical software, electronic and optical properties of phenacenes calculated and compared with the data sources.
Highlights
Around mid-century theoretical chemists and physicists noted that various features of molecular structure of organic matter can be established by examining the appropriate structure to obtain the molecular graph
Topological indices are real numbers in terms of graph parameters in the study on molecular graphs presented in chemistry and physical and chemical properties of molecules can describe [1]
The purpose of this paper is to obtain a simple model based on graph theory to predict optical and electronic properties of phenacenes
Summary
Around mid-century theoretical chemists and physicists noted that various features of molecular structure of organic matter can be established by examining the appropriate structure to obtain the molecular graph These graph constants are appropriate for the purposes of the physical and chemical and called topological indices. Topological indices are real numbers in terms of graph parameters (such as the degree of vertices, distances, etc.) in the study on molecular graphs presented in chemistry and physical and chemical properties of molecules can describe [1]. Scientists are trying to design and provide nanoscale electronic components. Manufacture nanoscale faced with limitations in many cases virtually impossible, due to small parts in recent years has led to
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